(1r,4r)-4-({[(2S)-1-[(3S)-2-[(tert-butoxy)carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidin-2-yl]formamido}methyl)cyclohexane-1-carboxylic acid

• ChemBase编号: 208913
• 分子式: C28H39N3O6
• 平均质量: 513.62576
• 单一同位素质量: 513.28388598
• SMILES: N1([C@H](C(=O)N2[C@H](C(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)CCC2)Cc2c(C1)cccc2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C28H39N3O6/c1-28(2,3)37-27(36)31-17-21-8-5-4-7-20(21)15-23(31)25(33)30-14-6-9-22(30)24(32)29-16-18-10-12-19(13-11-18)26(34)35/h4-5,7-8,18-19,22-23H,6,9-17H2,1-3H3,(H,29,32)(H,34,35)/t18-,19-,22-,23-/m0/s1
• InChIKey: BODJOSHFTARYQU-ZZTDLJEGSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-({[(2S)-1-[(3S)-2-[(tert-butoxy)carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidin-2-yl]formamido}methyl)cyclohexane-1-carboxylic acid
• IUPAC传统名: (1r,4r)-4-({[(2S)-1-[(3S)-2-(tert-butoxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]pyrrolidin-2-yl]formamido}methyl)cyclohexane-1-carboxylic acid

登记号

• PubChem SID: 164264823
• PubChem CID: 16402494

理论计算性质

• Acid pKa: 4.2777357
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7891126
• LogD (pH = 7.4): 0.05543322
• Log P: 3.0345237
• 摩尔折射率: 137.1309 cm^3
• 极化性: 53.53497 Å^3
• 极化表面积: 116.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds